X-RAY-SPECTRA OF ND-TRANSITION-METAL OXIDES - ROLE OF INNER ATOMIC NSAND NP STATES

Nonempirical calculations of the electronic structure and x-ray spectr a of some 3d and 4d transition-metal dioxides have been performed with both the cluster X(alpha)-DV method and the band linearized-muffin-ti n-orbitals method in the atomic-sphere approximation. It has been show n that the inner atomic ns and np states of the nd transition metal ca n make an appreciable contribution to the valence band and, as a conse quence, to the valence-band x-ray-photoelectron spectra of the investi gated oxides. In accordance with the results of the calculations, MK(b eta5) x-ray-emission spectra of the 3d transition metal oxides are for med mainly with inner atomic M3p states, but not with the vacant 4p st ates of the isolated metal atom, as traditionally supposed. The same c onclusions about the role of the inner atomic 4p states of the 4d tran sition metal in forming the MN4,5 x-ray-emission spectra of their resp ective oxides have been made.